tert-butyl (1R,3S,5R)-3-[2-(methylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C14H21N3O2S — CID 88893435

IUPACtert-butyl (1R,3S,5R)-3-[2-(methylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCNc1nc([C@@H]2C[C@H]3C[C@H]3N2C(=O)OC(C)(C)C)cs1
InChIInChI=1S/C14H21N3O2S/c1-14(2,3)19-13(18)17-10-5-8(10)6-11(17)9-7-20-12(15-4)16-9/h7-8,10-11H,5-6H2,1-4H3,(H,15,16)/t8-,10-,11+/m1/s1
InChIKeyLMBOFUOYKNQDJJ-IEBDPFPHSA-N
MW295.41 g/mol
LogP3.26
Rot. Bonds2

About tert-butyl (1R,3S,5R)-3-[2-(methylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1R,3S,5R)-3-[2-(methylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 88893435) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is tert-butyl (1R,3S,5R)-3-[2-(methylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,5R)-3-[2-(methylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID88893435
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Nametert-butyl (1R,3S,5R)-3-[2-(methylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCNc1nc([C@@H]2C[C@H]3C[C@H]3N2C(=O)OC(C)(C)C)cs1
InChIInChI=1S/C14H21N3O2S/c1-14(2,3)19-13(18)17-10-5-8(10)6-11(17)9-7-20-12(15-4)16-9/h7-8,10-11H,5-6H2,1-4H3,(H,15,16)/t8-,10-,11+/m1/s1
InChIKeyLMBOFUOYKNQDJJ-IEBDPFPHSA-N
XLogP3.26
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,5R)-3-[2-(methylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,5R)-3-[2-(methylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 88893435) is tert-butyl (1R,3S,5R)-3-[2-(methylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,5R)-3-[2-(methylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,5R)-3-[2-(methylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is CNc1nc([C@@H]2C[C@H]3C[C@H]3N2C(=O)OC(C)(C)C)cs1.
What is the InChIKey of tert-butyl (1R,3S,5R)-3-[2-(methylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is LMBOFUOYKNQDJJ-IEBDPFPHSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-14(2,3)19-13(18)17-10-5-8(10)6-11(17)9-7-20-12(15-4)16-9/h7-8,10-11H,5-6H2,1-4H3,(H,15,16)/t8-,10-,11+/m1/s1.
What are the key properties of tert-butyl (1R,3S,5R)-3-[2-(methylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1R,3S,5R)-3-[2-(methylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 295.41 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,5R)-3-[2-(methylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 88893435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).